TASK 2
While job is running open (use nano or vim) the input file 'H2O-32.inp' and try to get an overview of its structure.

CP2K creates several new files in the folder, most of which contain information on previous steps of the calculation (allowing e.g. to restart the calculation after a crash) and are not relevant at the moment. We are interested in the file H2O-32-pos-1.xyz, which contains the atomic positions during the steps of the Molecular Dynamics. Visualize the MD trajectory with VMD.

vmd H2O-32-pos-1.xyz

TASK 3

Go to Graphics → Representations…. And change Drawing Method to CPK.

Find the parameters of the periodic box in file H2O-32.inp and draw it.

Now it's a right moment to 'play' a little bit with the input file. You can try the following things:

TASK 4

Change the number of Molecular Dynamics (MD) steps. Check MD section in the manual

Instead of performing MD, make a single point calculation. Check RUN_TYPE keyword in the manual

Change the DFT functional (instead of Pade use Blyp for example). Check in the manual